QM/MM study of electron addition on protein disulfide bonds

被引：21

作者：

Bergès, J

Rickards, G

Rauk, A

Houée-Levin, C

机构：

[1] LCP, UMR 8000, F-91405 Orsay, France

[2] Univ Paris 06, LCT, UMR 7616, F-75230 Paris 5, France

[3] Univ Calgary, Dept Chem, Calgary, AB T2N 1N4, Canada

[4] Univ Paris 05, F-75006 Paris, France

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 421卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2006.01.052

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The one-electron addition on the disulfide bond of thioredoxin was studied by a QM/MM procedure. Three methodological aspects were considered: the presence of a MM surrounding, the choice of the QM method and the QM/MM partitioning. We show that the environment has a relatively small effect on geometry but it strongly influences electronic affinity (EA). Even with the MM part, B3LYP and HF methods are still inadequate and at least MP2 is needed for the treatment of the (2c-3e) bond. However, a relatively restrained QM part seems to be sufficient for modelling this electronic property. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：63 / 67

页数：5

共 26 条

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